5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one

C8H8BrN5OS — CID 80608384

IUPAC5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C8H8BrN5OS/c1-10-8-13-12-6(16-8)3-14-4-11-2-5(9)7(14)15/h2,4H,3H2,1H3,(H,10,13)
InChIKeyGVTDHCFYZHTKJA-UHFFFAOYSA-N
MW302.16 g/mol
LogP0.95
Rot. Bonds3

About 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one

5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80608384) has the molecular formula C8H8BrN5OS and a molecular weight of 302.16 g/mol. Its IUPAC name is 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80608384
Molecular FormulaC8H8BrN5OS
Molecular Weight302.16 g/mol
Exact Mass300.96
IUPAC Name5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C8H8BrN5OS/c1-10-8-13-12-6(16-8)3-14-4-11-2-5(9)7(14)15/h2,4H,3H2,1H3,(H,10,13)
InChIKeyGVTDHCFYZHTKJA-UHFFFAOYSA-N
XLogP0.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Bromo-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione
CID 80607741
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one
CID 80607743
3-[[5-(Methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607917
3-[[5-(Propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607918
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608016
5-Iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608115
5-Iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608205
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
CID 80608294
5-Bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608469
5-Bromo-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608470
5-Bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
CID 80608537
6-Methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80608384) is 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CNc1nnc(Cn2cncc(Br)c2=O)s1.
What is the InChIKey of 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is GVTDHCFYZHTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN5OS/c1-10-8-13-12-6(16-8)3-14-4-11-2-5(9)7(14)15/h2,4H,3H2,1H3,(H,10,13).
What are the key properties of 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 302.16 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80608384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).